6-fluoro-2-[4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole

C24H19FN4O3S — CID 134129879

IUPAC6-fluoro-2-[4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole
SMILESCOc1cc(-c2cn(-c3ccc(-c4nc5ccc(F)cc5s4)cc3)nn2)cc(OC)c1OC
InChIInChI=1S/C24H19FN4O3S/c1-30-20-10-15(11-21(31-2)23(20)32-3)19-13-29(28-27-19)17-7-4-14(5-8-17)24-26-18-9-6-16(25)12-22(18)33-24/h4-13H,1-3H3
InChIKeyOYIURWFBCKNXEO-UHFFFAOYSA-N
MW462.51 g/mol
LogP5.38
Rot. Bonds6

About 6-fluoro-2-[4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole

6-fluoro-2-[4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole (PubChem CID 134129879) has the molecular formula C24H19FN4O3S and a molecular weight of 462.51 g/mol. Its IUPAC name is 6-fluoro-2-[4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-fluoro-2-[4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole
PubChem CID134129879
Molecular FormulaC24H19FN4O3S
Molecular Weight462.51 g/mol
Exact Mass462.12
IUPAC Name6-fluoro-2-[4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole
SMILESCOc1cc(-c2cn(-c3ccc(-c4nc5ccc(F)cc5s4)cc3)nn2)cc(OC)c1OC
InChIInChI=1S/C24H19FN4O3S/c1-30-20-10-15(11-21(31-2)23(20)32-3)19-13-29(28-27-19)17-7-4-14(5-8-17)24-26-18-9-6-16(25)12-22(18)33-24/h4-13H,1-3H3
InChIKeyOYIURWFBCKNXEO-UHFFFAOYSA-N
XLogP5.38
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole?
The IUPAC name of 6-fluoro-2-[4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole (CID 134129879) is 6-fluoro-2-[4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 6-fluoro-2-[4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 6-fluoro-2-[4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole is COc1cc(-c2cn(-c3ccc(-c4nc5ccc(F)cc5s4)cc3)nn2)cc(OC)c1OC.
What is the InChIKey of 6-fluoro-2-[4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole?
The InChIKey is OYIURWFBCKNXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O3S/c1-30-20-10-15(11-21(31-2)23(20)32-3)19-13-29(28-27-19)17-7-4-14(5-8-17)24-26-18-9-6-16(25)12-22(18)33-24/h4-13H,1-3H3.
What are the key properties of 6-fluoro-2-[4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole?
6-fluoro-2-[4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole has a molecular weight of 462.51 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[4-[4-(3,4,5-trimethoxyphenyl)triazol-1-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 134129879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).